3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile

C61H40N6 — CID 155446414

IUPAC3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)c1
InChIInChI=1S/C61H40N6/c1-39-13-9-21-45(29-39)47-25-27-56-54(33-47)55-34-48(46-22-10-14-40(2)30-46)26-28-57(55)67(56)58-52(49-23-11-15-41(31-49)37-62)35-51(36-53(58)50-24-12-16-42(32-50)38-63)61-65-59(43-17-5-3-6-18-43)64-60(66-61)44-19-7-4-8-20-44/h3-36H,1-2H3
InChIKeyBRUHNHPCMXQSPA-UHFFFAOYSA-N
MW857.03 g/mol
LogP15.00
Rot. Bonds8

About 3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile

3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 155446414) has the molecular formula C61H40N6 and a molecular weight of 857.03 g/mol. Its IUPAC name is 3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
PubChem CID155446414
Molecular FormulaC61H40N6
Molecular Weight857.03 g/mol
Exact Mass856.33
IUPAC Name3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)c1
InChIInChI=1S/C61H40N6/c1-39-13-9-21-45(29-39)47-25-27-56-54(33-47)55-34-48(46-22-10-14-40(2)30-46)26-28-57(55)67(56)58-52(49-23-11-15-41(31-49)37-62)35-51(36-53(58)50-24-12-16-42(32-50)38-63)61-65-59(43-17-5-3-6-18-43)64-60(66-61)44-19-7-4-8-20-44/h3-36H,1-2H3
InChIKeyBRUHNHPCMXQSPA-UHFFFAOYSA-N
XLogP15.00
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.03
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446404
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155446815
3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446457
3-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495671
3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447249
3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155447550
3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155447455
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523
5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155446439
5-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(3,5-dicyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 155447563
2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447205
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 155656799

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The IUPAC name of 3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 155446414) is 3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The InChIKey is BRUHNHPCMXQSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N6/c1-39-13-9-21-45(29-39)47-25-27-56-54(33-47)55-34-48(46-22-10-14-40(2)30-46)26-28-57(55)67(56)58-52(49-23-11-15-41(31-49)37-62)35-51(36-53(58)50-24-12-16-42(32-50)38-63)61-65-59(43-17-5-3-6-18-43)64-60(66-61)44-19-7-4-8-20-44/h3-36H,1-2H3.
What are the key properties of 3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile has a molecular weight of 857.03 g/mol, XLogP of 15.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 155446414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).